# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85dea3f8-3aae-438a-ad43-36a82eda4bcb/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Li3PS4 / Pnma (62) / materials id 985583](https://mdr.nims.go.jp/datasets/1ea1e408-6334-432e-8d9d-bd860473dcc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li P S   1.0    13.0247934700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9693801600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0695120100000004 Li P S  12   4  16Direct   0.3323285200000000  0.9678215900000000  0.6203389800000000   0.6676714800000000  0.0321784100000000  0.3796610200000000   0.1676714800000000  0.0321784100000000  0.1203389800000000   0.8323285200000000  0.9678215900000000  0.8796610200000000   0.6676714800000000  0.4678215900000000  0.3796610200000000   0.3323285200000000  0.5321784100000000  0.6203389800000000   0.8323285200000000  0.5321784100000000  0.8796610200000000   0.1676714800000000  0.4678215900000000  0.1203389800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0889638300000000  0.7500000000000000  0.8518736200000000   0.9110361700000000  0.2500000000000000  0.1481263800000000   0.4110361700000000  0.2500000000000000  0.3518736200000000   0.5889638300000000  0.7500000000000000  0.6481263800000000   0.0985150500000000  0.7500000000000000  0.1866719800000000   0.9014849500000000  0.2500000000000000  0.8133280200000000   0.4014849500000000  0.2500000000000000  0.6866719800000001   0.5985150500000000  0.7500000000000000  0.3133280200000000   0.9407088100000000  0.7500000000000000  0.7235624800000000   0.0592911900000000  0.2500000000000000  0.2764375200000000   0.5592911899999999  0.2500000000000000  0.2235624800000000   0.4407088100000000  0.7500000000000000  0.7764375200000000   0.1534414600000000  0.9660540200000000  0.7325369900000001   0.8465585400000000  0.0339459800000000  0.2674630100000000   0.3465585400000000  0.0339459800000000  0.2325369900000000   0.6534414600000000  0.9660540200000000  0.7674630099999999   0.8465585400000000  0.4660540200000000  0.2674630100000000   0.1534414600000000  0.5339459799999999  0.7325369900000001   0.6534414600000000  0.5339459799999999  0.7674630099999999   0.3465585400000000  0.4660540200000000  0.2325369900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000